Atomic Manipulation on 2D Sumanene for Precise Fermi Level Positioning in Ultrafast High-Capacity Alkali Metal Batteries

IF 9.1 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Nano Letters Pub Date : 2025-01-06 DOI:10.1021/acs.nanolett.4c04303

Xiaoran Shi, Yuan Chang, Hongsheng Liu, Karpinski Dzmitry, Yu Guo, Jijun Zhao, Junfeng Gao

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Abstract

A sumanene monolayer, with a Kagome-like lattice and two flat bands and two Dirac cones in the band structures, can be atomically assembled by C₂₁ clusters. In this paper, first-principles simulations indicate surface charge doping can purposely shift the Fermi level between Dirac cones and flat bands. Interestingly, Li/Na/K atoms can be well distributed in bowl-like structures, transforming the semiconducting sumanene monolayer into a semimetal by shifting the Fermi energy exactly to the Dirac cone. As a natural hosting platform, sumanene shows a high theoretical storage capacity (1115.7 mAh/g for Na/K). Additionally, the moderate adsorption and very low diffusion barrier (≤0.24 eV) imply a suitable open-circuit voltage and ultrafast charge. Besides, the naturally curved and flexural configuration of sumanene effectively releases the lattice expansion during charging and discharging. Therefore, doped sumanene is a compelling anode material for alkali-metal batteries with high capacity, ultrafast charge, and high structural stability.

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用于超快大容量碱金属电池精确费米能级定位的二维苏莱曼烯原子操纵

用C21簇原子组装的苏蔓烯单层膜具有kagomi型晶格和带结构中的两条平带和两个狄拉克锥。本文的第一性原理模拟表明，表面电荷掺杂可以有意地在狄拉克锥和平带之间移动费米能级。有趣的是，Li/Na/K原子可以很好地分布在碗状结构中，通过将费米能量精确地转移到狄拉克锥上，将半导体苏莱曼烯单层转变为半金属。作为天然承载平台，苏蔓烯表现出较高的理论存储容量（Na/K为1115.7 mAh/g）。此外，适度的吸附和极低的扩散势垒（≤0.24 eV）意味着合适的开路电压和超快充电。此外，苏曼烯的自然弯曲和弯曲结构有效地释放了充放电过程中的晶格膨胀。因此，掺杂苏蔓烯是一种具有高容量、超快充电和高结构稳定性的碱金属电池负极材料。

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.